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Docking calculations allowed the prediction of the residues involved in the metal binding. The results suggest that only the VIVO complex of acetylacetonate survives in the presence of proteins and that its adducts could be the species responsible of the observed pharmacological activity, suggesting that in these systems VIVO2+ ion should be used in the design of potential vanadium drugs. If VIII or VVO2 potential active complexes had to be designed, the features of the organic ligand must be adequately modulated to obtain species with high redox and thermodynamic stability to prevent oxidation and dissociation.The cooperativity between hydrogen and halogen bonds plays an important role in rational drug design. However, mimicking the dynamic cooperation between these bonds is a challenging issue, which has impeded the development of the halogen bond force field. In this study, the Y220C-PhiKan5196 complex of p53 protein was adopted as a model, and the functions of three water molecules that formed hydrogen bonds with halogen atoms were analyzed by the simulation method governed by the hybrid quantum mechanical/molecular mechanical molecular dynamics. A comparison with the water-free model revealed that the strength of the halogen bond in the complex was consistently stronger. This confirmed that the water molecules formed weak hydrogen bonds with the halogen atom and cooperated with the halogen atom to enhance the halogen bond. Further, it was discovered that the roles of the three water molecules were not the same. Therefore, the results obtained herein can facilitate a rational drug design. Further, this work emphasizes on the fact that, in addition to protein pockets and ligands, the role of voids should also be considered with regard to the water molecules surrounding them.The fully atomistic model, ωFQ, based on textbook concepts (Drude theory, electrostatics, quantum tunneling) and recently developed by some of the present authors in Nanoscale, 11, 6004-6015 is applied to the calculation of the optical properties of complex Na, Ag, and Au nanostructures. In ωFQ, each atom of the nanostructures is endowed with an electric charge that can vary according to the external electric field. The electric conductivity between nearest atoms is modeled by adopting the Drude model, which is reformulated in terms of electric charges. Quantum tunneling effects are considered by letting the dielectric response of the system arise from atom-atom conductivity. ωFQ is challenged to reproduce the optical response of metal nanoparticles of different sizes and shapes, and its performance is compared with continuum Boundary Element Method (BEM) calculations.4-Nitrophenol (4-NP) is present in most industrial waste water resources as an organic pollutant, and is a highly toxic and environmentally hazardous pollutant. Herein, we report that bismuth oxide (Bi2O3) decorated multi-walled carbon nanotubes (Bi2O3@MWCNTs) are the most prominent electrocatalyst for 4-NP electroreduction in acidic conditions. Selleck Iadademstat The electrocatalyst is synthesized by a simple chemical reduction method using ethylene glycol as a capping agent. The synthesized Bi2O3@MWCNTs electrocatalyst has been well-characterized by Fourier-transform infrared (FT-IR) spectroscopy, transmission electron microscopy (TEM), X-ray diffraction (XRD), and Raman spectroscopy. Bi2O3@MWCNTs have a cubic structure which is confirmed by XRD. TEM imaging reveals Bi2O3 NPs are ~2 nm in size, are grown on MWCNTs and that these nanoparticles are active toward 4-NP electroreduction. The electrochemical studies by cyclic voltammetry measurements show that the Bi2O3@MWCNTs electrocatalyst can sense 4-NP at a very low potential i.e., -0.17 vs. saturated calomel electrode (SCE). Furthermore, electroanalytical parameters like scan rate and concentration dependence were studied with electrochemcial impedance spectroscopy (EIS) and the effect of pH on cathodic current was examined under experimental conditions. The lower limit of detection (LOD) was found to be 0.1 μM for the Bi2O3@MWCNTs nanomaterial and is excellent toward 4-NP. The present study has applications for reducing water pollution and for sorting out related issues.High electrical and thermal conductivity are beneficial to the shape recovery performance of electroactive shape memory polymer composites. In this work, the chopped carbon fiber (CCF) was processed into silver plated chopped carbon fiber (Ag/CCF), and the Ag/CCF was filled into hydrogenated bisphenol A epoxy (H-EP) resin to fabricate the electro-induced shape memory polymer composites. The Ag/CCF/H-EP composites show good electrical and thermal conductivity compared to the CCF/H-EP composites. When the content of Ag/CCF reaches 1.8 wt%, the e Ag/CCF/H-EP composites reach the threshold of thermal conductivity, electrical conductivity and percolation. The thermal conductivity of H-EP composite with 5.4 wt% Ag/CCF is 2.33 W/(m·K), which is 2.6 times and 12 times of that of CCF/H-EP composite and H-EP matrix, respectively. When the content of Ag/CCF reaches 7.2 wt%, the volume resistivity of Ag/CCF/H-EP composites decrease from 1.69 × 1016 Ω·to 9.51 × 103 Ω cm, and surface resistivity from 6.91 × 1015 Ω to 6.19 × 102 Ω, respectively. And the Ag/CCF/H-EP composites show good mechanical properties and dynamic thermomechanical properties. When the content of Ag/CCF is more than 1.8 wt%, the Ag/CCF/H-EP composites exhibit excellent electroactive shape memory performance, and the shape recovery rate of the composites is more than 92%.Three-dimensional (3D) printing is a revolutionary manufacturing technique that can fabricate a 3D object by depositing materials layer by layer. Different materials such as metals, polymers, and concretes are generally used for 3D printing. In order to make 3D printing sustainable, researchers are working on the use of different bioderived materials for 3D printing. Because of the abundant and sustainable sources, and versatile properties, biomaterials are considered as the potential candidates that have the ability to replace petroleum-based polymers. This review highlights the basic overview of fused deposition modeling (FDM) technique of 3D printing and recent developments that have occurred on FDM printing using biomaterials. Specifically, FDM printing process, final properties, and characteristics of biopolymers, their composites, and polymers containing biofillers are discussed.